6-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 632286
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c12c(ncn(c1=O)CCN1CCN(CC1)C)sc(c2)C
• Canonical SMILES: CN1CCN(CC1)CCn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C14H20N4OS/c1-11-9-12-13(20-11)15-10-18(14(12)19)8-7-17-5-3-16(2)4-6-17/h9-10H,3-8H2,1-2H3
• InChIKey: HWWAUFVMORVPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.228217
• LogD (pH = 7.4): 0.5468676
• Log P: 1.4064807
• 摩尔折射率: 83.1873 cm^3
• 极化性: 30.653149 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3